1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde

• ChemBase ID: 54397
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(n(nc1c1ccccc1)C)sc(c2)C=O
• Canonical SMILES: O=Cc1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C13H10N2OS/c1-15-13-11(7-10(8-16)17-13)12(14-15)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: RIBIKAAUZVFDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbaldehyde
• Synonyms: 1-Methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD18426521
• PubChem SID: 162059160
• PubChem CID: 53396395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4337392
• LogD (pH = 7.4): 3.4337466
• Log P: 3.4337466
• Molar Refractivity: 78.4517 cm^3
• Polarizability: 27.269644 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%